REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ksf_1_F DATA FIRST_RESID 3 DATA SEQUENCE TINPTNYTLL KKQAASLIED EHHMIAILSN MSALLNDNLD QINWVGFYLL DATA SEQUENCE EQNELILGPF QGHPACVHIP IGKGVCGTAV SERRTQVVAD VHQFKGHIAC DATA SEQUENCE DANSKSEIVV PIFKDDKIIG VLDIDAPITD RFDDNDKEHL EAIVKIIEKQ DATA SEQUENCE LA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.683 174.700 -0.028 0.000 1.109 3 T CA 0.000 62.088 62.100 -0.020 0.000 1.349 3 T CB 0.000 68.859 68.868 -0.015 0.000 0.612 4 I N 2.806 123.358 120.570 -0.030 0.000 2.418 4 I HA 0.372 4.542 4.170 -0.000 0.000 0.287 4 I C -0.111 175.988 176.117 -0.030 0.000 1.008 4 I CA -1.126 60.152 61.300 -0.037 0.000 1.104 4 I CB 1.790 39.761 38.000 -0.049 0.000 1.264 4 I HN 0.614 nan 8.210 nan 0.000 0.438 5 N N 7.761 126.441 118.700 -0.033 0.000 2.483 5 N HA 0.146 4.886 4.740 -0.000 0.000 0.264 5 N C -2.211 173.273 175.510 -0.042 0.000 1.197 5 N CA -0.783 52.247 53.050 -0.034 0.000 0.927 5 N CB 0.406 38.870 38.487 -0.037 0.000 1.065 5 N HN 0.376 nan 8.380 nan 0.000 0.461 6 P HA 0.031 nan 4.420 nan 0.000 0.268 6 P C -0.570 176.674 177.300 -0.094 0.000 1.205 6 P CA 0.046 63.122 63.100 -0.040 0.000 0.771 6 P CB 0.492 32.180 31.700 -0.021 0.000 0.858 7 T N 2.637 117.095 114.554 -0.160 0.000 2.767 7 T HA 0.184 4.534 4.350 -0.000 0.000 0.288 7 T C 0.450 174.934 174.700 -0.361 0.000 0.963 7 T CA -0.419 61.472 62.100 -0.349 0.000 1.019 7 T CB 0.010 68.457 68.868 -0.701 0.000 0.923 7 T HN 0.394 nan 8.240 nan 0.000 0.468 8 N N 2.607 121.147 118.700 -0.266 0.000 2.663 8 N HA 0.094 4.834 4.740 -0.000 0.000 0.250 8 N C 0.278 175.676 175.510 -0.186 0.000 1.129 8 N CA -0.318 52.632 53.050 -0.167 0.000 0.995 8 N CB 0.151 38.579 38.487 -0.097 0.000 1.324 8 N HN 0.540 nan 8.380 nan 0.000 0.512 9 Y N 1.317 121.528 120.300 -0.148 0.000 2.352 9 Y HA -0.146 4.404 4.550 0.000 0.000 0.292 9 Y C 2.445 178.213 175.900 -0.219 0.000 1.136 9 Y CA 0.998 58.962 58.100 -0.226 0.000 1.227 9 Y CB -0.189 37.956 38.460 -0.524 0.000 0.991 9 Y HN 0.463 nan 8.280 nan 0.000 0.545 10 T N 0.189 114.708 114.554 -0.058 0.000 2.708 10 T HA -0.193 4.157 4.350 -0.000 0.000 0.266 10 T C 1.954 176.648 174.700 -0.010 0.000 1.037 10 T CA 1.495 63.572 62.100 -0.039 0.000 1.146 10 T CB -0.603 68.247 68.868 -0.029 0.000 0.865 10 T HN 0.176 nan 8.240 nan 0.000 0.435 11 L N 0.804 122.016 121.223 -0.018 0.000 2.072 11 L HA 0.157 4.497 4.340 -0.000 0.000 0.205 11 L C 2.140 179.008 176.870 -0.003 0.000 1.079 11 L CA 1.232 56.065 54.840 -0.013 0.000 0.752 11 L CB -0.774 41.270 42.059 -0.025 0.000 0.906 11 L HN 0.140 nan 8.230 nan 0.000 0.436 12 L N -0.196 121.024 121.223 -0.005 0.000 2.042 12 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 12 L C 2.417 179.319 176.870 0.054 0.000 1.076 12 L CA 1.895 56.746 54.840 0.018 0.000 0.749 12 L CB -0.706 41.363 42.059 0.017 0.000 0.893 12 L HN 0.260 nan 8.230 nan 0.000 0.432 13 K N -0.759 119.682 120.400 0.070 0.000 2.148 13 K HA -0.158 4.162 4.320 -0.000 0.000 0.204 13 K C 2.077 178.703 176.600 0.043 0.000 1.050 13 K CA 1.435 57.764 56.287 0.071 0.000 0.942 13 K CB -0.087 32.457 32.500 0.074 0.000 0.724 13 K HN 0.353 nan 8.250 nan 0.000 0.446 14 K N 0.847 121.264 120.400 0.028 0.000 2.103 14 K HA -0.118 4.201 4.320 -0.000 0.000 0.204 14 K C 2.197 178.805 176.600 0.013 0.000 1.052 14 K CA 1.116 57.413 56.287 0.018 0.000 0.945 14 K CB 0.051 32.557 32.500 0.011 0.000 0.722 14 K HN 0.164 nan 8.250 nan 0.000 0.443 15 Q N 0.275 120.082 119.800 0.012 0.000 2.079 15 Q HA -0.118 4.222 4.340 -0.000 0.000 0.200 15 Q C 2.203 178.210 176.000 0.012 0.000 0.974 15 Q CA 1.405 57.212 55.803 0.007 0.000 0.840 15 Q CB -0.154 28.586 28.738 0.004 0.000 0.898 15 Q HN 0.330 nan 8.270 nan 0.000 0.430 16 A N 1.218 124.053 122.820 0.025 0.000 1.883 16 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 16 A C 2.317 179.911 177.584 0.017 0.000 1.186 16 A CA 1.761 53.816 52.037 0.030 0.000 0.624 16 A CB -0.957 18.076 19.000 0.054 0.000 0.822 16 A HN 0.415 nan 8.150 nan 0.000 0.444 17 A N -0.693 122.137 122.820 0.017 0.000 1.908 17 A HA -0.094 4.225 4.320 -0.000 0.000 0.218 17 A C 2.458 180.039 177.584 -0.005 0.000 1.181 17 A CA 2.228 54.270 52.037 0.007 0.000 0.627 17 A CB -0.861 18.146 19.000 0.013 0.000 0.818 17 A HN 0.470 nan 8.150 nan 0.000 0.445 18 S N -0.378 115.320 115.700 -0.004 0.000 2.371 18 S HA -0.054 4.416 4.470 -0.000 0.000 0.224 18 S C 1.861 176.450 174.600 -0.018 0.000 1.029 18 S CA 0.941 59.134 58.200 -0.011 0.000 0.978 18 S CB -0.347 62.849 63.200 -0.007 0.000 0.833 18 S HN 0.505 nan 8.310 nan 0.000 0.466 19 L N 2.579 123.794 121.223 -0.014 0.000 2.042 19 L HA -0.034 4.306 4.340 -0.000 0.000 0.210 19 L C 1.659 178.510 176.870 -0.030 0.000 1.076 19 L CA 1.964 56.793 54.840 -0.019 0.000 0.749 19 L CB -0.670 41.383 42.059 -0.010 0.000 0.893 19 L HN 0.462 nan 8.230 nan 0.000 0.432 20 I N -2.313 118.236 120.570 -0.036 0.000 3.891 20 I HA 0.188 4.358 4.170 -0.000 0.000 0.331 20 I C 0.723 176.788 176.117 -0.086 0.000 1.406 20 I CA -0.494 60.770 61.300 -0.059 0.000 1.139 20 I CB -0.217 37.748 38.000 -0.058 0.000 1.056 20 I HN 0.190 nan 8.210 nan 0.000 0.399 21 E N 2.383 122.544 120.200 -0.065 0.000 2.452 21 E HA -0.134 4.216 4.350 -0.000 0.000 0.261 21 E C -0.119 176.422 176.600 -0.099 0.000 0.987 21 E CA 0.423 56.780 56.400 -0.071 0.000 0.926 21 E CB 0.298 29.974 29.700 -0.040 0.000 0.934 21 E HN 0.403 nan 8.360 nan 0.000 0.452 22 D N 1.700 122.021 120.400 -0.131 0.000 3.079 22 D HA -0.157 4.483 4.640 -0.000 0.000 0.214 22 D C -0.940 175.226 176.300 -0.223 0.000 1.145 22 D CA 1.224 55.142 54.000 -0.137 0.000 0.958 22 D CB -0.617 40.150 40.800 -0.055 0.000 1.117 22 D HN 0.496 nan 8.370 nan 0.000 0.416 23 E N -0.855 119.144 120.200 -0.336 0.000 2.212 23 E HA 0.509 4.859 4.350 -0.000 0.000 0.268 23 E C 0.460 176.765 176.600 -0.492 0.000 0.902 23 E CA -0.446 55.785 56.400 -0.280 0.000 0.779 23 E CB 1.416 31.039 29.700 -0.128 0.000 1.172 23 E HN 0.311 nan 8.360 nan 0.000 0.409 24 H N -1.066 118.023 119.070 0.031 0.000 3.622 24 H HA 0.073 4.629 4.556 0.000 0.000 0.259 24 H C -0.171 175.170 175.328 0.022 0.000 1.145 24 H CA -0.240 55.819 56.048 0.017 0.000 1.178 24 H CB 0.427 30.197 29.762 0.012 0.000 1.542 24 H HN 0.455 nan 8.280 nan 0.000 0.586 25 H N 1.696 120.794 119.070 0.047 0.000 3.138 25 H HA -0.018 4.538 4.556 -0.000 0.000 0.275 25 H C 1.537 176.849 175.328 -0.027 0.000 0.997 25 H CA 0.036 56.090 56.048 0.010 0.000 1.460 25 H CB 0.491 30.249 29.762 -0.007 0.000 1.524 25 H HN 0.266 nan 8.280 nan 0.000 0.532 26 M N 4.574 124.001 119.600 -0.288 0.000 2.080 26 M HA -0.183 4.297 4.480 -0.000 0.000 0.260 26 M C 1.036 177.216 176.300 -0.200 0.000 1.068 26 M CA 1.606 56.773 55.300 -0.221 0.000 1.109 26 M CB 0.057 32.532 32.600 -0.208 0.000 1.342 26 M HN 0.681 nan 8.290 nan 0.000 0.405 27 I N 0.586 121.009 120.570 -0.244 0.000 2.286 27 I HA -0.195 3.975 4.170 -0.000 0.000 0.248 27 I C 2.688 178.843 176.117 0.063 0.000 1.115 27 I CA 1.528 62.795 61.300 -0.055 0.000 1.392 27 I CB -1.954 36.059 38.000 0.021 0.000 1.065 27 I HN 0.357 nan 8.210 nan 0.000 0.418 28 A N 0.999 123.990 122.820 0.286 0.000 1.902 28 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 28 A C 2.395 179.987 177.584 0.013 0.000 1.181 28 A CA 1.267 53.379 52.037 0.125 0.000 0.623 28 A CB -0.679 18.382 19.000 0.102 0.000 0.818 28 A HN 0.346 nan 8.150 nan 0.000 0.443 29 I N -0.829 119.734 120.570 -0.012 0.000 2.179 29 I HA -0.225 3.944 4.170 -0.000 0.000 0.242 29 I C 2.216 178.238 176.117 -0.158 0.000 1.088 29 I CA 0.899 62.150 61.300 -0.081 0.000 1.357 29 I CB -0.275 37.666 38.000 -0.099 0.000 1.051 29 I HN 0.218 nan 8.210 nan 0.000 0.409 30 L N 0.227 121.291 121.223 -0.265 0.000 2.083 30 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 30 L C 2.659 179.451 176.870 -0.131 0.000 1.083 30 L CA 1.633 56.177 54.840 -0.494 0.000 0.752 30 L CB -1.023 40.680 42.059 -0.595 0.000 0.899 30 L HN 0.127 nan 8.230 nan 0.000 0.433 31 S N -0.357 115.304 115.700 -0.065 0.000 2.348 31 S HA -0.148 4.322 4.470 -0.000 0.000 0.221 31 S C 1.775 176.368 174.600 -0.011 0.000 1.033 31 S CA 1.291 59.476 58.200 -0.025 0.000 1.010 31 S CB -0.321 62.855 63.200 -0.040 0.000 0.891 31 S HN 0.458 nan 8.310 nan 0.000 0.442 32 N N 0.998 119.685 118.700 -0.020 0.000 2.166 32 N HA 0.052 4.792 4.740 -0.000 0.000 0.186 32 N C 1.562 177.084 175.510 0.019 0.000 1.019 32 N CA 0.884 53.926 53.050 -0.013 0.000 0.856 32 N CB -0.329 38.145 38.487 -0.022 0.000 0.993 32 N HN 0.249 nan 8.380 nan 0.000 0.426 33 M N 0.487 120.115 119.600 0.047 0.000 2.229 33 M HA -0.042 4.438 4.480 -0.000 0.000 0.264 33 M C 2.146 178.564 176.300 0.197 0.000 1.063 33 M CA 0.915 56.290 55.300 0.126 0.000 1.114 33 M CB -1.244 31.448 32.600 0.153 0.000 1.387 33 M HN 0.180 nan 8.290 nan 0.000 0.420 34 S N 0.586 116.436 115.700 0.250 0.000 2.368 34 S HA -0.065 4.405 4.470 -0.000 0.000 0.225 34 S C 2.126 176.722 174.600 -0.008 0.000 1.030 34 S CA 1.251 59.523 58.200 0.120 0.000 0.999 34 S CB -0.662 62.580 63.200 0.071 0.000 0.844 34 S HN 0.418 nan 8.310 nan 0.000 0.459 35 A N 1.952 124.763 122.820 -0.014 0.000 1.873 35 A HA 0.126 4.446 4.320 -0.000 0.000 0.215 35 A C 2.244 179.816 177.584 -0.021 0.000 1.186 35 A CA 1.465 53.477 52.037 -0.042 0.000 0.616 35 A CB -0.982 17.990 19.000 -0.048 0.000 0.823 35 A HN 0.516 nan 8.150 nan 0.000 0.442 36 L N -0.023 121.202 121.223 0.003 0.000 1.989 36 L HA -0.170 4.169 4.340 -0.000 0.000 0.211 36 L C 2.341 179.217 176.870 0.011 0.000 1.071 36 L CA 1.874 56.719 54.840 0.009 0.000 0.749 36 L CB -0.555 41.520 42.059 0.026 0.000 0.890 36 L HN 0.421 nan 8.230 nan 0.000 0.431 37 L N -0.586 120.654 121.223 0.028 0.000 2.017 37 L HA -0.238 4.101 4.340 -0.000 0.000 0.208 37 L C 2.405 179.277 176.870 0.004 0.000 1.073 37 L CA 1.690 56.547 54.840 0.029 0.000 0.745 37 L CB -0.836 41.244 42.059 0.035 0.000 0.894 37 L HN 0.423 nan 8.230 nan 0.000 0.432 38 N N 0.191 118.878 118.700 -0.022 0.000 2.137 38 N HA -0.222 4.518 4.740 -0.000 0.000 0.190 38 N C 1.343 176.836 175.510 -0.027 0.000 1.017 38 N CA 1.561 54.590 53.050 -0.035 0.000 0.859 38 N CB -0.070 38.374 38.487 -0.071 0.000 1.002 38 N HN 0.231 nan 8.380 nan 0.000 0.428 39 D N -0.931 119.452 120.400 -0.028 0.000 2.347 39 D HA 0.025 4.665 4.640 -0.000 0.000 0.215 39 D C 0.531 176.812 176.300 -0.030 0.000 0.976 39 D CA 0.577 54.560 54.000 -0.029 0.000 0.884 39 D CB -0.080 40.703 40.800 -0.028 0.000 0.915 39 D HN 0.404 nan 8.370 nan 0.000 0.526 40 N N -0.297 118.385 118.700 -0.030 0.000 2.159 40 N HA 0.116 4.856 4.740 -0.000 0.000 0.217 40 N C -0.199 175.271 175.510 -0.066 0.000 1.223 40 N CA -0.019 53.000 53.050 -0.052 0.000 0.896 40 N CB 1.816 40.269 38.487 -0.057 0.000 1.064 40 N HN 0.111 nan 8.380 nan 0.000 0.518 41 L N 1.435 122.642 121.223 -0.026 0.000 2.305 41 L HA 0.329 4.669 4.340 -0.000 0.000 0.284 41 L C -0.300 176.568 176.870 -0.003 0.000 1.013 41 L CA -0.714 54.124 54.840 -0.003 0.000 0.819 41 L CB 1.772 43.879 42.059 0.080 0.000 1.227 41 L HN -0.120 nan 8.230 nan 0.000 0.417 42 D N 1.954 122.340 120.400 -0.022 0.000 2.312 42 D HA 0.193 4.833 4.640 -0.000 0.000 0.248 42 D C 0.221 176.506 176.300 -0.026 0.000 1.086 42 D CA 0.059 54.045 54.000 -0.024 0.000 0.948 42 D CB 1.091 41.870 40.800 -0.035 0.000 1.162 42 D HN 0.392 nan 8.370 nan 0.000 0.446 43 Q N -0.336 119.449 119.800 -0.024 0.000 2.478 43 Q HA -0.171 4.169 4.340 -0.000 0.000 0.286 43 Q C -1.123 174.858 176.000 -0.031 0.000 1.299 43 Q CA 0.929 56.710 55.803 -0.036 0.000 0.826 43 Q CB -1.700 26.996 28.738 -0.070 0.000 1.199 43 Q HN 0.499 nan 8.270 nan 0.000 0.451 44 I N -4.331 116.252 120.570 0.020 0.000 2.910 44 I HA 0.661 4.831 4.170 -0.000 0.000 0.310 44 I C 0.828 177.000 176.117 0.091 0.000 1.043 44 I CA -0.825 60.523 61.300 0.079 0.000 1.053 44 I CB 1.950 40.036 38.000 0.143 0.000 1.242 44 I HN 0.022 nan 8.210 nan 0.000 0.452 45 N N 1.482 120.270 118.700 0.147 0.000 2.463 45 N HA 0.172 4.912 4.740 -0.000 0.000 0.183 45 N C -0.849 174.816 175.510 0.259 0.000 1.064 45 N CA 0.032 53.182 53.050 0.168 0.000 0.879 45 N CB 0.516 39.103 38.487 0.166 0.000 1.148 45 N HN 0.767 nan 8.380 nan 0.000 0.451 46 W N -0.105 121.219 121.300 0.040 0.000 3.479 46 W HA 0.532 5.192 4.660 -0.000 0.000 0.304 46 W C -1.990 174.542 176.519 0.023 0.000 1.243 46 W CA -0.856 56.505 57.345 0.026 0.000 1.202 46 W CB 0.991 30.451 29.460 0.001 0.000 1.346 46 W HN -0.193 nan 8.180 nan 0.000 0.539 47 V N 6.146 125.943 119.914 -0.195 0.000 2.711 47 V HA 0.969 5.089 4.120 -0.000 0.000 0.304 47 V C -0.548 175.156 176.094 -0.650 0.000 1.097 47 V CA 0.525 62.696 62.300 -0.216 0.000 0.906 47 V CB 1.048 32.788 31.823 -0.138 0.000 1.015 47 V HN 1.191 nan 8.190 nan 0.000 0.427 48 G N 4.910 113.360 108.800 -0.584 0.000 2.490 48 G HA2 0.639 4.599 3.960 -0.000 0.000 0.308 48 G HA3 0.639 4.599 3.960 -0.000 0.000 0.308 48 G C -1.973 172.581 174.900 -0.577 0.000 1.286 48 G CA -0.559 44.159 45.100 -0.637 0.000 0.825 48 G HN 0.697 nan 8.290 nan 0.000 0.479 49 F N -0.867 119.115 119.950 0.052 0.000 2.577 49 F HA 0.754 5.281 4.527 -0.000 0.000 0.318 49 F C -0.916 174.881 175.800 -0.006 0.000 1.065 49 F CA -0.780 57.277 58.000 0.095 0.000 0.929 49 F CB 2.391 41.416 39.000 0.042 0.000 1.237 49 F HN 0.356 nan 8.300 nan 0.000 0.468 50 Y N 1.720 122.181 120.300 0.270 0.000 2.446 50 Y HA 0.671 5.221 4.550 -0.000 0.000 0.345 50 Y C -0.686 175.281 175.900 0.110 0.000 0.984 50 Y CA -0.926 57.266 58.100 0.152 0.000 1.058 50 Y CB 1.857 40.359 38.460 0.070 0.000 1.220 50 Y HN 0.299 nan 8.280 nan 0.000 0.455 51 L N 4.067 125.410 121.223 0.200 0.000 2.329 51 L HA 0.463 4.803 4.340 -0.000 0.000 0.279 51 L C -0.635 176.287 176.870 0.085 0.000 1.014 51 L CA -0.865 54.040 54.840 0.108 0.000 0.814 51 L CB 1.808 43.899 42.059 0.054 0.000 1.257 51 L HN 0.494 nan 8.230 nan 0.000 0.424 52 L N 3.928 125.179 121.223 0.045 0.000 2.385 52 L HA 0.270 4.610 4.340 -0.000 0.000 0.281 52 L C -0.547 176.338 176.870 0.024 0.000 1.106 52 L CA 0.255 55.110 54.840 0.026 0.000 0.856 52 L CB 0.173 42.226 42.059 -0.010 0.000 1.186 52 L HN 0.666 nan 8.230 nan 0.000 0.453 53 E N 4.614 124.836 120.200 0.037 0.000 2.290 53 E HA 0.216 4.566 4.350 -0.000 0.000 0.274 53 E C -1.025 175.601 176.600 0.043 0.000 0.889 53 E CA -0.750 55.672 56.400 0.036 0.000 0.760 53 E CB 1.569 31.294 29.700 0.042 0.000 1.206 53 E HN 0.424 nan 8.360 nan 0.000 0.419 54 Q N 2.357 122.177 119.800 0.033 0.000 2.468 54 Q HA -0.252 4.088 4.340 -0.000 0.000 0.289 54 Q C -0.568 175.450 176.000 0.030 0.000 1.299 54 Q CA 0.525 56.347 55.803 0.032 0.000 0.838 54 Q CB -1.890 26.872 28.738 0.041 0.000 1.195 54 Q HN 0.858 nan 8.270 nan 0.000 0.456 55 N N -0.548 118.166 118.700 0.023 0.000 2.735 55 N HA -0.214 4.526 4.740 -0.000 0.000 0.248 55 N C 0.012 175.535 175.510 0.023 0.000 1.083 55 N CA 1.923 54.983 53.050 0.018 0.000 0.703 55 N CB -0.587 37.908 38.487 0.013 0.000 1.005 55 N HN 0.902 nan 8.380 nan 0.000 0.550 56 E N -1.316 118.904 120.200 0.034 0.000 2.416 56 E HA 0.470 4.820 4.350 -0.000 0.000 0.280 56 E C -1.281 175.352 176.600 0.054 0.000 1.055 56 E CA -0.916 55.511 56.400 0.045 0.000 0.825 56 E CB 0.757 30.505 29.700 0.079 0.000 1.312 56 E HN 0.063 nan 8.360 nan 0.000 0.452 57 L N 2.075 123.326 121.223 0.047 0.000 2.276 57 L HA 0.438 4.778 4.340 -0.000 0.000 0.286 57 L C -0.507 176.446 176.870 0.139 0.000 1.061 57 L CA -0.982 53.905 54.840 0.077 0.000 0.807 57 L CB 0.845 42.900 42.059 -0.007 0.000 1.177 57 L HN 0.466 nan 8.230 nan 0.000 0.429 58 I N 4.402 125.063 120.570 0.153 0.000 2.404 58 I HA 0.205 4.375 4.170 -0.000 0.000 0.293 58 I C 0.066 176.254 176.117 0.118 0.000 0.992 58 I CA -0.970 60.372 61.300 0.070 0.000 1.149 58 I CB 1.676 39.682 38.000 0.011 0.000 1.315 58 I HN 0.379 nan 8.210 nan 0.000 0.446 59 L N 5.978 127.219 121.223 0.030 0.000 2.578 59 L HA 0.340 4.680 4.340 -0.000 0.000 0.279 59 L C 0.547 177.372 176.870 -0.074 0.000 1.227 59 L CA 0.879 55.599 54.840 -0.200 0.000 0.900 59 L CB 0.056 42.031 42.059 -0.140 0.000 1.144 59 L HN 0.805 nan 8.230 nan 0.000 0.496 60 G N 4.385 113.141 108.800 -0.074 0.000 3.107 60 G HA2 0.614 4.574 3.960 -0.000 0.000 0.232 60 G HA3 0.614 4.574 3.960 -0.000 0.000 0.232 60 G C -2.873 172.121 174.900 0.156 0.000 1.339 60 G CA -1.186 43.951 45.100 0.061 0.000 1.033 60 G HN 0.531 nan 8.290 nan 0.000 0.567 61 P HA 0.365 nan 4.420 nan 0.000 0.266 61 P C -0.936 176.441 177.300 0.128 0.000 1.195 61 P CA 0.384 63.525 63.100 0.068 0.000 0.768 61 P CB 0.307 32.032 31.700 0.041 0.000 0.838 62 F N -1.002 118.827 119.950 -0.202 0.000 2.741 62 F HA 0.505 5.032 4.527 -0.000 0.000 0.311 62 F C -1.799 173.715 175.800 -0.476 0.000 1.149 62 F CA -1.123 56.567 58.000 -0.516 0.000 0.930 62 F CB 1.030 39.435 39.000 -0.992 0.000 1.312 62 F HN 0.017 nan 8.300 nan 0.000 0.450 63 Q N 1.798 121.340 119.800 -0.430 0.000 2.333 63 Q HA 0.721 5.061 4.340 -0.000 0.000 0.268 63 Q C 0.055 175.887 176.000 -0.281 0.000 1.007 63 Q CA -0.068 55.528 55.803 -0.345 0.000 0.810 63 Q CB 1.366 29.960 28.738 -0.241 0.000 1.264 63 Q HN 1.303 nan 8.270 nan 0.000 0.452 64 G N 1.594 110.324 108.800 -0.117 0.000 2.332 64 G HA2 0.006 3.966 3.960 -0.000 0.000 0.265 64 G HA3 0.006 3.966 3.960 -0.000 0.000 0.265 64 G C -1.394 173.644 174.900 0.230 0.000 1.329 64 G CA -0.965 44.113 45.100 -0.036 0.000 0.949 64 G HN 0.635 nan 8.290 nan 0.000 0.476 65 H N 0.990 120.344 119.070 0.473 0.000 2.505 65 H HA 0.503 5.059 4.556 -0.000 0.000 0.355 65 H C -1.980 173.624 175.328 0.460 0.000 1.179 65 H CA -1.105 55.173 56.048 0.384 0.000 1.343 65 H CB 0.817 30.722 29.762 0.239 0.000 1.501 65 H HN 0.305 nan 8.280 nan 0.000 0.569 66 P HA 0.056 nan 4.420 nan 0.000 0.266 66 P C -1.110 176.261 177.300 0.117 0.000 1.193 66 P CA 0.366 63.671 63.100 0.341 0.000 0.770 66 P CB 0.613 32.456 31.700 0.239 0.000 0.836 67 A N 1.803 124.596 122.820 -0.044 0.000 2.532 67 A HA 0.511 4.831 4.320 -0.000 0.000 0.290 67 A C -0.631 176.899 177.584 -0.090 0.000 1.143 67 A CA -0.564 51.362 52.037 -0.184 0.000 0.728 67 A CB 0.648 19.352 19.000 -0.495 0.000 1.317 67 A HN 0.561 nan 8.150 nan 0.000 0.414 68 C N 0.737 119.981 119.300 -0.092 0.000 2.596 68 C HA 0.235 4.695 4.460 -0.000 0.000 0.414 68 C C 2.058 177.074 174.990 0.043 0.000 1.396 68 C CA -0.110 58.897 59.018 -0.019 0.000 1.698 68 C CB -0.558 27.152 27.740 -0.050 0.000 2.572 68 C HN 0.549 nan 8.230 nan 0.000 0.604 69 V N 2.345 122.278 119.914 0.032 0.000 2.346 69 V HA -0.060 4.060 4.120 -0.000 0.000 0.244 69 V C 0.601 176.594 176.094 -0.170 0.000 1.037 69 V CA 1.567 63.824 62.300 -0.073 0.000 1.029 69 V CB -0.577 31.149 31.823 -0.161 0.000 0.663 69 V HN 0.844 nan 8.190 nan 0.000 0.454 70 H N -0.866 118.250 119.070 0.077 0.000 2.459 70 H HA 0.679 5.235 4.556 0.000 0.000 0.332 70 H C -0.600 174.725 175.328 -0.006 0.000 1.094 70 H CA -0.391 55.688 56.048 0.051 0.000 1.224 70 H CB 1.188 30.967 29.762 0.027 0.000 1.449 70 H HN 0.139 nan 8.280 nan 0.000 0.484 71 I N 4.723 125.328 120.570 0.058 0.000 2.478 71 I HA 0.273 4.443 4.170 -0.000 0.000 0.287 71 I C -2.542 173.556 176.117 -0.031 0.000 1.042 71 I CA -2.232 59.032 61.300 -0.061 0.000 1.067 71 I CB 2.352 40.201 38.000 -0.253 0.000 1.233 71 I HN 0.365 nan 8.210 nan 0.000 0.431 72 P HA 0.231 nan 4.420 nan 0.000 0.275 72 P C -0.218 177.066 177.300 -0.027 0.000 1.227 72 P CA -0.173 62.919 63.100 -0.013 0.000 0.781 72 P CB 0.613 32.306 31.700 -0.012 0.000 0.906 73 I N 2.171 122.731 120.570 -0.016 0.000 2.683 73 I HA 0.052 4.222 4.170 -0.000 0.000 0.286 73 I C 1.652 177.763 176.117 -0.010 0.000 1.175 73 I CA 1.293 62.583 61.300 -0.018 0.000 1.429 73 I CB -0.442 37.553 38.000 -0.009 0.000 1.371 73 I HN 0.742 nan 8.210 nan 0.000 0.569 74 G N 4.750 113.547 108.800 -0.005 0.000 2.217 74 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.246 74 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.246 74 G C 0.235 175.149 174.900 0.024 0.000 0.990 74 G CA -0.034 45.073 45.100 0.012 0.000 0.627 74 G HN 0.602 nan 8.290 nan 0.000 0.522 75 K N 0.668 121.070 120.400 0.004 0.000 2.221 75 K HA 0.572 4.891 4.320 -0.000 0.000 0.258 75 K C 0.765 177.357 176.600 -0.013 0.000 0.944 75 K CA 0.363 56.655 56.287 0.009 0.000 0.823 75 K CB 1.242 33.732 32.500 -0.017 0.000 1.113 75 K HN 1.645 nan 8.250 nan 0.000 0.431 76 G N 0.839 109.665 108.800 0.044 0.000 2.846 76 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.660 76 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.660 76 G C 0.524 175.355 174.900 -0.115 0.000 1.464 76 G CA -0.446 44.628 45.100 -0.043 0.000 0.891 76 G HN 0.400 nan 8.290 nan 0.000 0.552 77 V N -0.057 119.588 119.914 -0.449 0.000 2.392 77 V HA -0.285 3.835 4.120 -0.000 0.000 0.249 77 V C 3.110 179.034 176.094 -0.284 0.000 1.059 77 V CA 2.833 64.759 62.300 -0.624 0.000 1.051 77 V CB -1.117 30.276 31.823 -0.717 0.000 0.658 77 V HN 0.914 nan 8.190 nan 0.000 0.455 78 C N 0.799 119.927 119.300 -0.285 0.000 2.453 78 C HA 0.008 4.468 4.460 -0.000 0.000 0.277 78 C C 2.994 177.877 174.990 -0.178 0.000 1.262 78 C CA 0.784 59.646 59.018 -0.260 0.000 1.718 78 C CB -1.639 25.829 27.740 -0.452 0.000 2.031 78 C HN 0.661 nan 8.230 nan 0.000 0.480 79 G N -0.087 108.616 108.800 -0.162 0.000 2.432 79 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.219 79 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.219 79 G C 1.662 176.545 174.900 -0.028 0.000 1.135 79 G CA 1.643 46.690 45.100 -0.089 0.000 0.767 79 G HN 0.518 nan 8.290 nan 0.000 0.550 80 T N 1.417 115.980 114.554 0.014 0.000 2.904 80 T HA 0.121 4.471 4.350 -0.000 0.000 0.267 80 T C 2.778 177.508 174.700 0.050 0.000 1.059 80 T CA 1.115 63.262 62.100 0.079 0.000 1.137 80 T CB -0.204 68.807 68.868 0.238 0.000 0.879 80 T HN 0.358 nan 8.240 nan 0.000 0.467 81 A N 0.908 123.733 122.820 0.009 0.000 1.972 81 A HA -0.032 4.288 4.320 -0.000 0.000 0.219 81 A C 2.481 180.061 177.584 -0.007 0.000 1.169 81 A CA 1.230 53.268 52.037 0.001 0.000 0.635 81 A CB -0.735 18.244 19.000 -0.035 0.000 0.810 81 A HN 0.386 nan 8.150 nan 0.000 0.446 82 V N 0.475 120.373 119.914 -0.027 0.000 2.379 82 V HA -0.167 3.953 4.120 -0.000 0.000 0.243 82 V C 2.951 179.041 176.094 -0.006 0.000 1.035 82 V CA 2.028 64.305 62.300 -0.039 0.000 1.035 82 V CB -0.771 31.021 31.823 -0.052 0.000 0.673 82 V HN 0.780 nan 8.190 nan 0.000 0.457 83 S N 0.965 116.668 115.700 0.006 0.000 2.359 83 S HA -0.249 4.221 4.470 -0.000 0.000 0.224 83 S C 1.676 176.294 174.600 0.031 0.000 1.035 83 S CA 1.773 59.983 58.200 0.017 0.000 1.018 83 S CB -0.532 62.680 63.200 0.020 0.000 0.876 83 S HN 0.731 nan 8.310 nan 0.000 0.448 84 E N 0.923 121.147 120.200 0.040 0.000 2.489 84 E HA 0.172 4.522 4.350 -0.000 0.000 0.193 84 E C -0.154 176.486 176.600 0.066 0.000 1.057 84 E CA -0.236 56.194 56.400 0.049 0.000 0.866 84 E CB -0.119 29.613 29.700 0.053 0.000 0.916 84 E HN 0.436 nan 8.360 nan 0.000 0.500 85 R N 0.964 121.506 120.500 0.071 0.000 3.322 85 R HA -0.230 4.110 4.340 -0.000 0.000 0.253 85 R C -0.363 176.036 176.300 0.165 0.000 0.987 85 R CA 0.862 57.038 56.100 0.126 0.000 0.666 85 R CB -1.991 28.413 30.300 0.174 0.000 1.072 85 R HN 0.321 nan 8.270 nan 0.000 0.447 86 R N -2.708 117.860 120.500 0.112 0.000 2.692 86 R HA 0.380 4.720 4.340 -0.000 0.000 0.269 86 R C -0.959 175.385 176.300 0.074 0.000 1.030 86 R CA -1.023 55.140 56.100 0.105 0.000 0.882 86 R CB 0.887 31.232 30.300 0.076 0.000 1.250 86 R HN -0.095 nan 8.270 nan 0.000 0.465 87 T N 2.441 117.034 114.554 0.064 0.000 2.946 87 T HA 0.057 4.407 4.350 -0.000 0.000 0.311 87 T C -0.450 174.267 174.700 0.028 0.000 1.063 87 T CA 0.074 62.193 62.100 0.032 0.000 1.139 87 T CB 0.449 69.327 68.868 0.018 0.000 0.994 87 T HN 0.298 nan 8.240 nan 0.000 0.547 88 Q N 2.199 122.002 119.800 0.005 0.000 2.333 88 Q HA 0.462 4.802 4.340 -0.000 0.000 0.268 88 Q C -1.123 174.873 176.000 -0.006 0.000 1.007 88 Q CA -0.546 55.272 55.803 0.024 0.000 0.810 88 Q CB 2.212 30.954 28.738 0.007 0.000 1.264 88 Q HN 0.392 nan 8.270 nan 0.000 0.452 89 V N 2.969 122.906 119.914 0.037 0.000 2.325 89 V HA 0.315 4.435 4.120 -0.000 0.000 0.280 89 V C -0.191 175.957 176.094 0.089 0.000 1.016 89 V CA -0.723 61.605 62.300 0.047 0.000 0.818 89 V CB 1.680 33.540 31.823 0.061 0.000 1.019 89 V HN 0.464 nan 8.190 nan 0.000 0.434 90 V N 4.167 124.128 119.914 0.078 0.000 2.350 90 V HA 0.438 4.558 4.120 -0.000 0.000 0.276 90 V C 1.225 177.370 176.094 0.085 0.000 1.028 90 V CA 0.264 62.620 62.300 0.094 0.000 0.860 90 V CB 1.248 33.088 31.823 0.029 0.000 0.990 90 V HN 0.907 nan 8.190 nan 0.000 0.453 91 A N 3.392 126.257 122.820 0.075 0.000 2.066 91 A HA 0.039 4.359 4.320 -0.000 0.000 0.218 91 A C 0.878 178.462 177.584 -0.000 0.000 1.157 91 A CA 1.198 53.261 52.037 0.044 0.000 0.670 91 A CB -0.061 18.963 19.000 0.039 0.000 0.804 91 A HN 0.777 nan 8.150 nan 0.000 0.453 92 D N -1.112 119.282 120.400 -0.011 0.000 2.319 92 D HA 0.224 4.863 4.640 -0.000 0.000 0.237 92 D C 0.885 177.109 176.300 -0.126 0.000 1.353 92 D CA 0.243 54.195 54.000 -0.080 0.000 0.992 92 D CB 1.029 41.813 40.800 -0.026 0.000 1.368 92 D HN 0.137 nan 8.370 nan 0.000 0.564 93 V N 2.240 121.976 119.914 -0.297 0.000 2.546 93 V HA -0.217 3.903 4.120 -0.000 0.000 0.254 93 V C 1.788 177.565 176.094 -0.529 0.000 1.076 93 V CA 1.394 63.422 62.300 -0.453 0.000 1.087 93 V CB -0.840 30.547 31.823 -0.728 0.000 0.674 93 V HN 0.539 nan 8.190 nan 0.000 0.470 94 H N 0.934 119.809 119.070 -0.326 0.000 2.518 94 H HA -0.019 4.537 4.556 -0.000 0.000 0.289 94 H C 2.123 177.423 175.328 -0.046 0.000 1.051 94 H CA 1.857 57.793 56.048 -0.186 0.000 1.280 94 H CB -0.143 29.561 29.762 -0.096 0.000 1.380 94 H HN 0.656 nan 8.280 nan 0.000 0.566 95 Q N -0.714 119.137 119.800 0.085 0.000 2.282 95 Q HA 0.084 4.424 4.340 -0.000 0.000 0.206 95 Q C -0.112 175.947 176.000 0.098 0.000 0.878 95 Q CA -0.409 55.442 55.803 0.081 0.000 0.944 95 Q CB 0.504 29.276 28.738 0.056 0.000 1.100 95 Q HN 0.158 nan 8.270 nan 0.000 0.509 96 F N 2.547 122.493 119.950 -0.008 0.000 2.495 96 F HA 0.113 4.640 4.527 -0.000 0.000 0.365 96 F C 0.565 176.401 175.800 0.060 0.000 1.090 96 F CA -0.851 57.163 58.000 0.025 0.000 1.235 96 F CB 0.608 39.629 39.000 0.036 0.000 1.119 96 F HN -0.267 nan 8.300 nan 0.000 0.562 97 K N 5.191 125.368 120.400 -0.370 0.000 2.401 97 K HA 0.124 4.444 4.320 -0.000 0.000 0.267 97 K C 0.423 177.052 176.600 0.049 0.000 1.140 97 K CA 1.051 57.224 56.287 -0.190 0.000 1.199 97 K CB -0.754 31.545 32.500 -0.334 0.000 0.822 97 K HN 0.976 nan 8.250 nan 0.000 0.488 98 G N 4.707 113.559 108.800 0.086 0.000 2.274 98 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.251 98 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.251 98 G C -0.511 174.510 174.900 0.202 0.000 0.836 98 G CA 0.410 45.578 45.100 0.114 0.000 1.246 98 G HN 0.898 nan 8.290 nan 0.000 0.355 99 H N 2.714 121.865 119.070 0.135 0.000 2.458 99 H HA 0.443 4.999 4.556 -0.000 0.000 0.330 99 H C 1.128 176.492 175.328 0.061 0.000 1.111 99 H CA -0.745 55.380 56.048 0.128 0.000 1.245 99 H CB 1.104 30.961 29.762 0.160 0.000 1.456 99 H HN 0.614 nan 8.280 nan 0.000 0.488 100 I N 2.406 122.552 120.570 -0.706 0.000 2.357 100 I HA 0.283 4.453 4.170 -0.000 0.000 0.300 100 I C 0.290 176.137 176.117 -0.450 0.000 1.159 100 I CA -0.594 60.423 61.300 -0.472 0.000 1.339 100 I CB 0.198 37.975 38.000 -0.372 0.000 1.458 100 I HN 0.459 nan 8.210 nan 0.000 0.577 101 A N 5.694 128.477 122.820 -0.060 0.000 2.981 101 A HA 0.282 4.602 4.320 -0.000 0.000 0.280 101 A C 1.170 178.775 177.584 0.034 0.000 1.797 101 A CA -0.170 51.946 52.037 0.132 0.000 1.456 101 A CB -0.863 18.238 19.000 0.168 0.000 1.057 101 A HN 1.050 nan 8.150 nan 0.000 0.602 102 C N -0.689 118.604 119.300 -0.010 0.000 3.123 102 C HA 0.315 4.775 4.460 -0.000 0.000 0.399 102 C C 0.461 175.446 174.990 -0.009 0.000 1.320 102 C CA -0.014 58.986 59.018 -0.030 0.000 1.949 102 C CB -0.403 27.287 27.740 -0.082 0.000 2.692 102 C HN 0.599 nan 8.230 nan 0.000 0.623 103 D N 0.908 121.314 120.400 0.010 0.000 2.414 103 D HA 0.566 5.206 4.640 -0.000 0.000 0.232 103 D C 1.049 177.393 176.300 0.075 0.000 1.070 103 D CA 0.333 54.348 54.000 0.025 0.000 0.839 103 D CB 1.905 42.701 40.800 -0.006 0.000 1.079 103 D HN 0.301 nan 8.370 nan 0.000 0.521 104 A N 4.386 127.246 122.820 0.068 0.000 2.024 104 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 104 A C 1.333 178.974 177.584 0.096 0.000 1.164 104 A CA 1.069 53.157 52.037 0.084 0.000 0.643 104 A CB -0.097 18.936 19.000 0.055 0.000 0.806 104 A HN 0.606 nan 8.150 nan 0.000 0.451 105 N N -0.244 118.508 118.700 0.086 0.000 2.273 105 N HA 0.080 4.820 4.740 -0.000 0.000 0.231 105 N C -0.374 175.176 175.510 0.066 0.000 1.134 105 N CA 0.196 53.295 53.050 0.082 0.000 0.856 105 N CB 0.604 39.150 38.487 0.098 0.000 1.068 105 N HN 0.227 nan 8.380 nan 0.000 0.510 106 S N 0.674 116.404 115.700 0.050 0.000 2.466 106 S HA 0.286 4.756 4.470 -0.000 0.000 0.313 106 S C 0.952 175.501 174.600 -0.084 0.000 1.078 106 S CA -0.398 57.812 58.200 0.016 0.000 1.115 106 S CB 0.928 64.143 63.200 0.026 0.000 1.006 106 S HN 0.071 nan 8.310 nan 0.000 0.487 107 K N 3.253 123.592 120.400 -0.103 0.000 2.306 107 K HA 0.297 4.617 4.320 -0.000 0.000 0.200 107 K C 0.322 176.804 176.600 -0.198 0.000 1.083 107 K CA 0.638 56.792 56.287 -0.222 0.000 0.959 107 K CB 0.384 32.818 32.500 -0.110 0.000 0.994 107 K HN 0.603 nan 8.250 nan 0.000 0.492 108 S N -0.989 114.668 115.700 -0.072 0.000 2.599 108 S HA 0.656 5.126 4.470 -0.000 0.000 0.287 108 S C -1.033 173.655 174.600 0.147 0.000 1.105 108 S CA -0.813 57.388 58.200 0.002 0.000 0.899 108 S CB 2.445 65.641 63.200 -0.005 0.000 1.100 108 S HN 0.175 nan 8.310 nan 0.000 0.482 109 E N 0.071 120.395 120.200 0.206 0.000 2.423 109 E HA 0.643 4.993 4.350 -0.000 0.000 0.280 109 E C -2.042 174.570 176.600 0.020 0.000 1.030 109 E CA -0.851 55.660 56.400 0.185 0.000 0.812 109 E CB 2.193 31.887 29.700 -0.011 0.000 1.313 109 E HN 0.771 nan 8.360 nan 0.000 0.456 110 I N 2.418 122.819 120.570 -0.281 0.000 2.607 110 I HA 0.482 4.652 4.170 -0.000 0.000 0.290 110 I C -1.894 174.061 176.117 -0.270 0.000 1.129 110 I CA -0.755 60.327 61.300 -0.363 0.000 1.042 110 I CB 1.779 39.352 38.000 -0.711 0.000 1.242 110 I HN 0.318 nan 8.210 nan 0.000 0.421 111 V N 7.494 127.306 119.914 -0.169 0.000 2.525 111 V HA 0.448 4.568 4.120 -0.000 0.000 0.299 111 V C -0.537 175.517 176.094 -0.067 0.000 1.034 111 V CA -0.618 61.614 62.300 -0.114 0.000 0.863 111 V CB 1.812 33.567 31.823 -0.113 0.000 0.999 111 V HN 0.459 nan 8.190 nan 0.000 0.423 112 V N 7.076 126.966 119.914 -0.039 0.000 2.384 112 V HA 0.434 4.554 4.120 -0.000 0.000 0.287 112 V C -2.415 173.699 176.094 0.033 0.000 1.020 112 V CA -2.149 60.156 62.300 0.008 0.000 0.850 112 V CB 2.031 33.866 31.823 0.020 0.000 0.987 112 V HN 0.699 nan 8.190 nan 0.000 0.436 113 P HA 0.344 nan 4.420 nan 0.000 0.271 113 P C -0.685 176.587 177.300 -0.046 0.000 1.216 113 P CA -0.011 63.051 63.100 -0.063 0.000 0.776 113 P CB 0.625 32.266 31.700 -0.099 0.000 0.881 114 I N 3.172 123.654 120.570 -0.146 0.000 2.378 114 I HA 0.380 4.549 4.170 -0.000 0.000 0.291 114 I C -0.235 175.763 176.117 -0.197 0.000 0.992 114 I CA -0.564 60.714 61.300 -0.036 0.000 1.154 114 I CB 0.777 38.798 38.000 0.034 0.000 1.315 114 I HN 0.181 nan 8.210 nan 0.000 0.448 115 F N 4.943 124.912 119.950 0.031 0.000 2.507 115 F HA 0.605 5.132 4.527 -0.000 0.000 0.327 115 F C 0.143 175.952 175.800 0.015 0.000 1.068 115 F CA -0.717 57.296 58.000 0.022 0.000 0.965 115 F CB 1.677 40.688 39.000 0.018 0.000 1.192 115 F HN 0.261 nan 8.300 nan 0.000 0.476 116 K N 1.445 121.975 120.400 0.216 0.000 2.553 116 K HA 0.212 4.532 4.320 -0.000 0.000 0.250 116 K C -1.346 175.323 176.600 0.116 0.000 0.953 116 K CA -0.479 55.882 56.287 0.122 0.000 0.800 116 K CB 1.194 33.731 32.500 0.061 0.000 1.243 116 K HN 0.680 nan 8.250 nan 0.000 0.435 117 D N 3.548 124.000 120.400 0.086 0.000 2.751 117 D HA -0.198 4.442 4.640 -0.000 0.000 0.233 117 D C -0.704 175.648 176.300 0.086 0.000 1.149 117 D CA 1.812 55.850 54.000 0.063 0.000 0.682 117 D CB -0.646 40.181 40.800 0.045 0.000 1.068 117 D HN 0.945 nan 8.370 nan 0.000 0.429 118 D N -1.811 118.663 120.400 0.124 0.000 3.076 118 D HA -0.205 4.435 4.640 -0.000 0.000 0.218 118 D C 0.073 176.559 176.300 0.311 0.000 1.156 118 D CA 1.185 55.271 54.000 0.142 0.000 0.921 118 D CB -0.841 39.982 40.800 0.038 0.000 1.113 118 D HN 0.501 nan 8.370 nan 0.000 0.418 119 K N 0.137 120.731 120.400 0.323 0.000 2.316 119 K HA 0.588 4.908 4.320 -0.000 0.000 0.251 119 K C 0.323 176.958 176.600 0.058 0.000 0.934 119 K CA -0.792 55.622 56.287 0.211 0.000 0.802 119 K CB 2.103 34.659 32.500 0.093 0.000 1.171 119 K HN -0.047 nan 8.250 nan 0.000 0.426 120 I N 4.599 125.057 120.570 -0.187 0.000 2.517 120 I HA 0.004 4.174 4.170 -0.000 0.000 0.285 120 I C 1.316 177.310 176.117 -0.204 0.000 1.106 120 I CA 0.230 61.243 61.300 -0.477 0.000 1.402 120 I CB 0.228 37.935 38.000 -0.487 0.000 1.399 120 I HN 0.662 nan 8.210 nan 0.000 0.535 121 I N 2.667 123.136 120.570 -0.167 0.000 4.018 121 I HA 0.578 4.748 4.170 -0.000 0.000 0.337 121 I C 0.726 176.816 176.117 -0.044 0.000 1.327 121 I CA -0.124 61.133 61.300 -0.071 0.000 1.100 121 I CB 0.261 38.238 38.000 -0.039 0.000 1.025 121 I HN 0.644 nan 8.210 nan 0.000 0.396 122 G N 1.075 109.839 108.800 -0.061 0.000 2.333 122 G HA2 0.427 4.387 3.960 -0.000 0.000 0.288 122 G HA3 0.427 4.387 3.960 -0.000 0.000 0.288 122 G C -1.451 173.470 174.900 0.034 0.000 1.286 122 G CA -0.010 45.105 45.100 0.024 0.000 0.865 122 G HN 0.545 nan 8.290 nan 0.000 0.506 123 V N -2.583 117.421 119.914 0.149 0.000 3.147 123 V HA 0.888 5.008 4.120 -0.000 0.000 0.306 123 V C -1.130 175.117 176.094 0.255 0.000 1.209 123 V CA -1.119 61.268 62.300 0.144 0.000 1.023 123 V CB 1.701 33.563 31.823 0.065 0.000 1.059 123 V HN 1.744 nan 8.190 nan 0.000 0.435 124 L N 2.561 123.875 121.223 0.153 0.000 2.282 124 L HA 0.890 5.230 4.340 -0.000 0.000 0.288 124 L C -0.829 176.009 176.870 -0.054 0.000 1.033 124 L CA 0.444 55.266 54.840 -0.029 0.000 0.807 124 L CB 1.020 43.079 42.059 -0.001 0.000 1.209 124 L HN 1.017 nan 8.230 nan 0.000 0.423 125 D N 5.188 125.561 120.400 -0.044 0.000 2.629 125 D HA 0.551 5.190 4.640 -0.000 0.000 0.250 125 D C -1.264 175.099 176.300 0.104 0.000 1.126 125 D CA -0.107 53.932 54.000 0.064 0.000 0.852 125 D CB 1.100 42.047 40.800 0.244 0.000 1.335 125 D HN 0.524 nan 8.370 nan 0.000 0.518 126 I N 2.957 123.523 120.570 -0.007 0.000 2.534 126 I HA 0.354 4.524 4.170 -0.000 0.000 0.288 126 I C -0.980 175.220 176.117 0.138 0.000 1.077 126 I CA -0.964 60.373 61.300 0.062 0.000 1.051 126 I CB 2.023 39.959 38.000 -0.106 0.000 1.234 126 I HN 0.326 nan 8.210 nan 0.000 0.425 127 D N 5.242 125.821 120.400 0.297 0.000 2.477 127 D HA 0.847 5.487 4.640 -0.000 0.000 0.234 127 D C -1.052 175.427 176.300 0.299 0.000 1.048 127 D CA -0.725 53.454 54.000 0.298 0.000 0.959 127 D CB 2.240 43.120 40.800 0.133 0.000 1.408 127 D HN 0.609 nan 8.370 nan 0.000 0.496 128 A N 0.359 123.293 122.820 0.191 0.000 2.469 128 A HA 0.703 5.023 4.320 -0.000 0.000 0.299 128 A C -2.389 175.207 177.584 0.019 0.000 1.098 128 A CA -1.455 50.619 52.037 0.061 0.000 0.737 128 A CB 2.091 21.019 19.000 -0.121 0.000 1.312 128 A HN 0.550 nan 8.150 nan 0.000 0.414 129 P HA 0.176 nan 4.420 nan 0.000 0.255 129 P C -0.192 177.101 177.300 -0.012 0.000 1.301 129 P CA 0.534 63.641 63.100 0.012 0.000 0.817 129 P CB -0.551 31.168 31.700 0.031 0.000 1.259 130 I N -3.909 116.635 120.570 -0.045 0.000 3.042 130 I HA 0.570 4.740 4.170 -0.000 0.000 0.310 130 I C -0.288 175.787 176.117 -0.069 0.000 1.117 130 I CA -1.309 59.961 61.300 -0.050 0.000 1.003 130 I CB 2.120 40.084 38.000 -0.060 0.000 1.228 130 I HN -0.332 nan 8.210 nan 0.000 0.443 131 T N -1.172 113.351 114.554 -0.052 0.000 2.913 131 T HA 0.138 4.488 4.350 -0.000 0.000 0.297 131 T C 0.433 175.097 174.700 -0.059 0.000 1.029 131 T CA -0.032 62.039 62.100 -0.049 0.000 1.104 131 T CB 0.715 69.569 68.868 -0.023 0.000 0.964 131 T HN 0.953 nan 8.240 nan 0.000 0.532 132 D N 0.405 120.779 120.400 -0.043 0.000 2.740 132 D HA -0.199 4.441 4.640 -0.000 0.000 0.231 132 D C 0.985 177.225 176.300 -0.100 0.000 1.194 132 D CA 0.348 54.329 54.000 -0.032 0.000 0.673 132 D CB -0.159 40.635 40.800 -0.010 0.000 0.995 132 D HN 0.782 nan 8.370 nan 0.000 0.411 133 R N 0.491 120.854 120.500 -0.229 0.000 2.073 133 R HA 0.008 4.348 4.340 -0.000 0.000 0.229 133 R C 0.358 176.335 176.300 -0.539 0.000 1.120 133 R CA 1.318 57.124 56.100 -0.490 0.000 0.967 133 R CB -0.087 29.693 30.300 -0.866 0.000 0.862 133 R HN 0.169 nan 8.270 nan 0.000 0.436 134 F N 1.930 121.900 119.950 0.034 0.000 2.385 134 F HA 0.266 4.793 4.527 -0.000 0.000 0.360 134 F C 0.108 175.930 175.800 0.036 0.000 1.122 134 F CA -1.531 56.497 58.000 0.047 0.000 1.090 134 F CB 0.929 39.954 39.000 0.041 0.000 1.150 134 F HN 0.124 nan 8.300 nan 0.000 0.472 135 D N 0.323 120.831 120.400 0.179 0.000 2.539 135 D HA 0.139 4.779 4.640 -0.000 0.000 0.276 135 D C 0.557 176.912 176.300 0.093 0.000 1.206 135 D CA -0.492 53.574 54.000 0.111 0.000 1.081 135 D CB 0.519 41.366 40.800 0.079 0.000 1.142 135 D HN 0.305 nan 8.370 nan 0.000 0.595 136 D N -1.068 119.360 120.400 0.047 0.000 2.219 136 D HA -0.161 4.479 4.640 -0.000 0.000 0.205 136 D C 1.382 177.657 176.300 -0.043 0.000 0.970 136 D CA 0.687 54.690 54.000 0.004 0.000 0.851 136 D CB -0.124 40.673 40.800 -0.006 0.000 0.943 136 D HN 0.491 nan 8.370 nan 0.000 0.488 137 N N 0.837 119.532 118.700 -0.009 0.000 2.080 137 N HA -0.147 4.593 4.740 -0.000 0.000 0.189 137 N C 1.147 176.585 175.510 -0.120 0.000 1.036 137 N CA 0.926 53.944 53.050 -0.052 0.000 0.846 137 N CB 0.234 38.788 38.487 0.112 0.000 1.015 137 N HN -0.004 nan 8.380 nan 0.000 0.423 138 D N 1.038 121.476 120.400 0.064 0.000 2.133 138 D HA -0.213 4.427 4.640 -0.000 0.000 0.195 138 D C 1.822 178.067 176.300 -0.092 0.000 0.997 138 D CA 1.028 55.077 54.000 0.082 0.000 0.840 138 D CB -0.220 40.811 40.800 0.386 0.000 0.947 138 D HN 0.417 nan 8.370 nan 0.000 0.452 139 K N 0.977 121.347 120.400 -0.050 0.000 2.032 139 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 139 K C 2.063 178.569 176.600 -0.157 0.000 1.048 139 K CA 1.498 57.735 56.287 -0.082 0.000 0.927 139 K CB -0.016 32.458 32.500 -0.042 0.000 0.712 139 K HN 0.061 nan 8.250 nan 0.000 0.441 140 E N -0.440 119.609 120.200 -0.250 0.000 2.051 140 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 140 E C 1.817 178.212 176.600 -0.342 0.000 0.991 140 E CA 1.599 57.811 56.400 -0.315 0.000 0.799 140 E CB -0.056 29.383 29.700 -0.435 0.000 0.748 140 E HN 0.555 nan 8.360 nan 0.000 0.449 141 H N -0.194 118.671 119.070 -0.342 0.000 2.428 141 H HA -0.011 4.545 4.556 0.000 0.000 0.296 141 H C 2.162 177.318 175.328 -0.285 0.000 1.062 141 H CA 0.986 56.774 56.048 -0.434 0.000 1.350 141 H CB 0.163 29.313 29.762 -1.020 0.000 1.403 141 H HN 0.154 nan 8.280 nan 0.000 0.533 142 L N 0.458 121.585 121.223 -0.161 0.000 2.093 142 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 142 L C 2.086 178.957 176.870 0.003 0.000 1.085 142 L CA 1.178 56.008 54.840 -0.017 0.000 0.755 142 L CB -0.198 41.846 42.059 -0.026 0.000 0.904 142 L HN 0.375 nan 8.230 nan 0.000 0.435 143 E N 0.147 120.329 120.200 -0.031 0.000 2.150 143 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 143 E C 2.262 178.877 176.600 0.025 0.000 0.985 143 E CA 1.019 57.420 56.400 0.002 0.000 0.814 143 E CB -0.084 29.605 29.700 -0.018 0.000 0.752 143 E HN 0.497 nan 8.360 nan 0.000 0.466 144 A N 1.127 123.956 122.820 0.015 0.000 1.929 144 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 144 A C 2.123 179.747 177.584 0.067 0.000 1.176 144 A CA 0.793 52.856 52.037 0.043 0.000 0.628 144 A CB -0.398 18.641 19.000 0.066 0.000 0.816 144 A HN 0.120 nan 8.150 nan 0.000 0.444 145 I N -0.554 120.065 120.570 0.082 0.000 2.394 145 I HA -0.175 3.995 4.170 -0.000 0.000 0.251 145 I C 2.216 178.396 176.117 0.104 0.000 1.136 145 I CA 0.733 62.094 61.300 0.103 0.000 1.425 145 I CB -0.088 37.993 38.000 0.134 0.000 1.079 145 I HN 0.140 nan 8.210 nan 0.000 0.425 146 V N 0.902 120.879 119.914 0.104 0.000 2.515 146 V HA -0.249 3.871 4.120 -0.000 0.000 0.250 146 V C 2.345 178.499 176.094 0.099 0.000 1.058 146 V CA 1.704 64.077 62.300 0.121 0.000 1.064 146 V CB -0.552 31.347 31.823 0.126 0.000 0.675 146 V HN 0.392 nan 8.190 nan 0.000 0.461 147 K N -0.262 120.187 120.400 0.081 0.000 2.097 147 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 147 K C 2.024 178.659 176.600 0.058 0.000 1.050 147 K CA 1.324 57.651 56.287 0.068 0.000 0.938 147 K CB -0.219 32.311 32.500 0.050 0.000 0.718 147 K HN 0.392 nan 8.250 nan 0.000 0.442 148 I N 1.107 121.711 120.570 0.057 0.000 2.226 148 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 148 I C 2.236 178.375 176.117 0.037 0.000 1.100 148 I CA 1.273 62.601 61.300 0.046 0.000 1.374 148 I CB -0.236 37.793 38.000 0.049 0.000 1.057 148 I HN 0.122 nan 8.210 nan 0.000 0.413 149 I N 0.575 121.171 120.570 0.042 0.000 2.179 149 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 149 I C 2.438 178.566 176.117 0.019 0.000 1.088 149 I CA 1.515 62.824 61.300 0.015 0.000 1.357 149 I CB -0.462 37.543 38.000 0.009 0.000 1.051 149 I HN 0.235 nan 8.210 nan 0.000 0.409 150 E N 0.796 121.024 120.200 0.046 0.000 2.130 150 E HA -0.244 4.106 4.350 -0.000 0.000 0.196 150 E C 2.116 178.749 176.600 0.055 0.000 0.998 150 E CA 1.022 57.457 56.400 0.059 0.000 0.806 150 E CB -0.029 29.724 29.700 0.088 0.000 0.738 150 E HN 0.324 nan 8.360 nan 0.000 0.459 151 K N 0.468 120.898 120.400 0.050 0.000 2.097 151 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 151 K C 2.038 178.681 176.600 0.073 0.000 1.049 151 K CA 0.983 57.301 56.287 0.053 0.000 0.933 151 K CB -0.078 32.447 32.500 0.042 0.000 0.717 151 K HN 0.122 nan 8.250 nan 0.000 0.442 152 Q N 0.189 120.024 119.800 0.058 0.000 2.311 152 Q HA 0.084 4.424 4.340 -0.000 0.000 0.203 152 Q C 2.078 178.184 176.000 0.177 0.000 0.954 152 Q CA 0.626 56.478 55.803 0.082 0.000 0.885 152 Q CB 0.131 28.848 28.738 -0.034 0.000 0.963 152 Q HN 0.326 nan 8.270 nan 0.000 0.471 153 L N -0.386 120.892 121.223 0.091 0.000 2.477 153 L HA 0.202 4.542 4.340 -0.000 0.000 0.220 153 L C 1.194 178.098 176.870 0.056 0.000 1.106 153 L CA -0.111 54.769 54.840 0.068 0.000 0.851 153 L CB -0.322 41.747 42.059 0.017 0.000 0.994 153 L HN -0.057 nan 8.230 nan 0.000 0.462 154 A N 0.000 122.857 122.820 0.061 0.000 2.254 154 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 154 A CA 0.000 52.060 52.037 0.038 0.000 0.836 154 A CB 0.000 19.025 19.000 0.042 0.000 0.831 154 A HN 0.000 nan 8.150 nan 0.000 0.486